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use definitions |
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use atype_module |
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use vector_class |
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+ |
use simulation |
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#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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integer, intent(in) :: atom1, atom2 |
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real (kind = dp), intent(in) :: rij |
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< |
real (kind = dp), dimension(:,:) :: u_l |
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> |
real (kind = dp), dimension(3,getNlocal()) :: u_l |
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integer :: me1, me2 |
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real (kind = dp) :: taper, mu1, mu2 |
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integer, intent(in) :: atom1 |
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real(kind=dp), intent(in) :: mu1 |
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< |
real(kind=dp), dimension(:,:) :: u_l |
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> |
real(kind=dp), dimension(3,getNlocal()) :: u_l |
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!! should work for both MPI and non-MPI version since this is not pairwise. |
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rf(1,atom1) = rf(1,atom1) + u_l(1,atom1)*mu1 |
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real (kind=dp), intent(in) :: mu1 |
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real (kind=dp), intent(inout) :: rfpot |
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logical, intent(in) :: do_pot |
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< |
real (kind = dp), dimension(:,:) :: u_l |
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< |
real (kind = dp), dimension(:,:) :: t |
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> |
real (kind = dp), dimension(3,getNlocal()) :: u_l |
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> |
real (kind = dp), dimension(3,getNlocal()) :: t |
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if (.not.rf_initialized) then |
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write(default_error,*) 'Reaction field not initialized!' |
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integer, intent(in) :: atom1, atom2 |
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real(kind=dp), dimension(3), intent(in) :: d |
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real(kind=dp), intent(in) :: rij |
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< |
real( kind = dp ), dimension(:,:) :: u_l |
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< |
real( kind = dp ), dimension(:,:) :: f |
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> |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
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> |
real( kind = dp ), dimension(3,getNlocal()) :: f |
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logical, intent(in) :: do_stress |
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real (kind = dp), dimension(3) :: ul1 |
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#endif |
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if (do_stress) then |
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< |
tau_Temp(1) = tau_Temp(1) + dudx * d(1) |
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< |
tau_Temp(2) = tau_Temp(2) + dudx * d(2) |
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< |
tau_Temp(3) = tau_Temp(3) + dudx * d(3) |
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< |
tau_Temp(4) = tau_Temp(4) + dudy * d(1) |
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< |
tau_Temp(5) = tau_Temp(5) + dudy * d(2) |
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< |
tau_Temp(6) = tau_Temp(6) + dudy * d(3) |
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< |
tau_Temp(7) = tau_Temp(7) + dudz * d(1) |
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< |
tau_Temp(8) = tau_Temp(8) + dudz * d(2) |
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< |
tau_Temp(9) = tau_Temp(9) + dudz * d(3) |
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< |
virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
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> |
if (molMembershipList(atom1) .ne. molMembershipList(atom2)) then |
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> |
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> |
! because the d vector is the rj - ri vector, and |
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! because dudx, dudy, and dudz are the |
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! (positive) force on atom i (negative on atom j) we need |
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! a negative sign here: |
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tau_Temp(1) = tau_Temp(1) - d(1) * dudx |
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> |
tau_Temp(2) = tau_Temp(2) - d(1) * dudy |
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> |
tau_Temp(3) = tau_Temp(3) - d(1) * dudz |
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> |
tau_Temp(4) = tau_Temp(4) - d(2) * dudx |
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> |
tau_Temp(5) = tau_Temp(5) - d(2) * dudy |
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> |
tau_Temp(6) = tau_Temp(6) - d(2) * dudz |
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> |
tau_Temp(7) = tau_Temp(7) - d(3) * dudx |
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> |
tau_Temp(8) = tau_Temp(8) - d(3) * dudy |
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> |
tau_Temp(9) = tau_Temp(9) - d(3) * dudz |
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> |
virial_Temp = virial_Temp + & |
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(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
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> |
endif |
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endif |
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endif |
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